1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid

C21H26F3N3O4S — CID 155830545

IUPAC1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CN(Cc2cccs2)Cc2cccn2C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2S.C2HF3O2/c23-19(21-7-1-2-8-21)15-24-17-12-20(14-18-6-4-10-25-18)11-16-5-3-9-22(16)13-17;3-2(4,5)1(6)7/h3-6,9-10,17H,1-2,7-8,11-15H2;(H,6,7)
InChIKeyNIWYBCRNRVWAHJ-UHFFFAOYSA-N
MW473.52 g/mol
LogP3.21
Rot. Bonds5

About 1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid

1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155830545) has the molecular formula C21H26F3N3O4S and a molecular weight of 473.52 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155830545
Molecular FormulaC21H26F3N3O4S
Molecular Weight473.52 g/mol
Exact Mass473.16
IUPAC Name1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CN(Cc2cccs2)Cc2cccn2C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2S.C2HF3O2/c23-19(21-7-1-2-8-21)15-24-17-12-20(14-18-6-4-10-25-18)11-16-5-3-9-22(16)13-17;3-2(4,5)1(6)7/h3-6,9-10,17H,1-2,7-8,11-15H2;(H,6,7)
InChIKeyNIWYBCRNRVWAHJ-UHFFFAOYSA-N
XLogP3.21
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid (CID 155830545) is 1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid is O=C(COC1CN(Cc2cccs2)Cc2cccn2C1)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NIWYBCRNRVWAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S.C2HF3O2/c23-19(21-7-1-2-8-21)15-24-17-12-20(14-18-6-4-10-25-18)11-16-5-3-9-22(16)13-17;3-2(4,5)1(6)7/h3-6,9-10,17H,1-2,7-8,11-15H2;(H,6,7).
What are the key properties of 1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid?
1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 473.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[[2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).